6.5 Data Structures for Non-bonded Interactions

The contents of the nonbonded data structure are described in the file inbnd.fcm in the CONGEN source directory. The following gives some of the details.

     NBOPT - the nonbonded option number
             0 = RESI
             1 = ATOM
             2 = EXEL
             3 = EXFL
             4 = SHFT
             5 = EXNQ
             6 =
             7 = CONS
             8 = DUMMY
     
     CUTNB
     
     CTOFNB
     
     CTONNB
     
     CUTMP
     
     EPS
     
     WMIN
     
     WRNMXD
     
     JNB - the list of the second atom in close contact list
     
     INBLO - a list of pointers into JNB organized on the
             first atoms of each pair INBLO(i) is the location of
             the last entry in JNB that pairs with atom i

The following elements are only used by CONS EXEL and EXFL:

     ATSX, ATSY, ATSZ - the atom locations at the last update
     
     ATPOT - the atom potentials
     
     ATFX, ATFY, ATFZ - the first derivatives

The following elements are used only by EXEL

     ATGXX, ATGYY, ATGZZ, ATGXY, ATGYZ, ATGZX - the second derivatives
                                                in the potential